5-[[3-fluoro-4-[4-[[(2S)-2-hydroxy-3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]propyl]amino]piperidin-1-yl]phenyl]methyl]-4-hydroxy-3H-1,3-thiazol-2-one

C25H28FN5O5S — CID 91497917

About 5-[[3-fluoro-4-[4-[[(2S)-2-hydroxy-3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]propyl]amino]piperidin-1-yl]phenyl]methyl]-4-hydroxy-3H-1,3-thiazol-2-one

5-[[3-fluoro-4-[4-[[(2S)-2-hydroxy-3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]propyl]amino]piperidin-1-yl]phenyl]methyl]-4-hydroxy-3H-1,3-thiazol-2-one (PubChem CID 91497917) has the molecular formula C25H28FN5O5S and a molecular weight of 529.59 g/mol. Its IUPAC name is 5-[[3-fluoro-4-[4-[[(2S)-2-hydroxy-3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]propyl]amino]piperidin-1-yl]phenyl]methyl]-4-hydroxy-3H-1,3-thiazol-2-one.

Molecular Properties

• Compound Name: 5-[[3-fluoro-4-[4-[[(2S)-2-hydroxy-3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]propyl]amino]piperidin-1-yl]phenyl]methyl]-4-hydroxy-3H-1,3-thiazol-2-one
• PubChem CID: 91497917
• Molecular Formula: C25H28FN5O5S
• Molecular Weight: 529.59 g/mol
• Exact Mass: 529.18
• IUPAC Name: 5-[[3-fluoro-4-[4-[[(2S)-2-hydroxy-3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]propyl]amino]piperidin-1-yl]phenyl]methyl]-4-hydroxy-3H-1,3-thiazol-2-one
• SMILES: O=c1[nH]c2cccc(OC[C@@H](O)CNC3CCN(c4ccc(Cc5sc(=O)[nH]c5O)cc4F)CC3)c2[nH]1
• InChI: InChI=1S/C25H28FN5O5S/c26-17-10-14(11-21-23(33)30-25(35)37-21)4-5-19(17)31-8-6-15(7-9-31)27-12-16(32)13-36-20-3-1-2-18-22(20)29-24(34)28-18/h1-5,10,15-16,27,32-33H,6-9,11-13H2,(H,30,35)(H2,28,29,34)/t16-/m0/s1
• InChIKey: JPDVCXLKEDHJJP-INIZCTEOSA-N
• XLogP: 2.04
• TPSA: 146.47 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.59
LogP ≤ 5	2.04
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[[3-fluoro-4-[4-[[(2S)-2-hydroxy-3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]propyl]amino]piperidin-1-yl]phenyl]methyl]-4-hydroxy-3H-1,3-thiazol-2-one?

The IUPAC name of 5-[[3-fluoro-4-[4-[[(2S)-2-hydroxy-3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]propyl]amino]piperidin-1-yl]phenyl]methyl]-4-hydroxy-3H-1,3-thiazol-2-one (CID 91497917) is 5-[[3-fluoro-4-[4-[[(2S)-2-hydroxy-3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]propyl]amino]piperidin-1-yl]phenyl]methyl]-4-hydroxy-3H-1,3-thiazol-2-one.

What is the SMILES notation for 5-[[3-fluoro-4-[4-[[(2S)-2-hydroxy-3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]propyl]amino]piperidin-1-yl]phenyl]methyl]-4-hydroxy-3H-1,3-thiazol-2-one?

The canonical SMILES for 5-[[3-fluoro-4-[4-[[(2S)-2-hydroxy-3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]propyl]amino]piperidin-1-yl]phenyl]methyl]-4-hydroxy-3H-1,3-thiazol-2-one is O=c1[nH]c2cccc(OC[C@@H](O)CNC3CCN(c4ccc(Cc5sc(=O)[nH]c5O)cc4F)CC3)c2[nH]1.

What is the InChIKey of 5-[[3-fluoro-4-[4-[[(2S)-2-hydroxy-3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]propyl]amino]piperidin-1-yl]phenyl]methyl]-4-hydroxy-3H-1,3-thiazol-2-one?

The InChIKey is JPDVCXLKEDHJJP-INIZCTEOSA-N. The full InChI is InChI=1S/C25H28FN5O5S/c26-17-10-14(11-21-23(33)30-25(35)37-21)4-5-19(17)31-8-6-15(7-9-31)27-12-16(32)13-36-20-3-1-2-18-22(20)29-24(34)28-18/h1-5,10,15-16,27,32-33H,6-9,11-13H2,(H,30,35)(H2,28,29,34)/t16-/m0/s1.

What are the key properties of 5-[[3-fluoro-4-[4-[[(2S)-2-hydroxy-3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]propyl]amino]piperidin-1-yl]phenyl]methyl]-4-hydroxy-3H-1,3-thiazol-2-one?

5-[[3-fluoro-4-[4-[[(2S)-2-hydroxy-3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]propyl]amino]piperidin-1-yl]phenyl]methyl]-4-hydroxy-3H-1,3-thiazol-2-one has a molecular weight of 529.59 g/mol, XLogP of 2.04, 9 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[3-fluoro-4-[4-[[(2S)-2-hydroxy-3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]propyl]amino]piperidin-1-yl]phenyl]methyl]-4-hydroxy-3H-1,3-thiazol-2-one is sourced from PubChem (CID 91497917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).